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K3SI

Alexandria ALEX

Alex-ID: agm005786554 · Space group: Pnma (#62)

Basic Information

Formula
K3SI
Alex-ID
agm005786554
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
793.67
ų
Cell a
4.8632
Å
Cell b
8.4807
Å
Cell c
19.2436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SI
K
12.00 · 60.0%
S
4.00 · 20.0%
I
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-1.3347
eV/atom
Corrected total energy
-62.6301
eV
Raw total energy
-59.9762
eV

Electronic Structure

Indirect band gap
1.9065
eV
Direct band gap
1.9065
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3501
μB

Additional Information

Prototype ID

ABC3_590_spg62

Decomposition

K2S KI

Computed at

2023-07-06 00:27:59.335736

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005786554).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005786554
data_agm005786554
_cell_length_a     4.86318
_cell_length_b     8.48072
_cell_length_c     19.24364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       793.66984
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.25000 0.37265 0.54198 1.00000
  K2 K 0.75000 0.84262 0.19523 1.00000
  K3 K 0.75000 0.48283 0.91882 1.00000
  K4 K 0.75000 0.98283 0.58118 1.00000
  K5 K 0.75000 0.62735 0.45802 1.00000
  K6 K 0.25000 0.01717 0.41882 1.00000
  K7 K 0.25000 0.87265 0.95802 1.00000
  K8 K 0.75000 0.34262 0.30477 1.00000
  K9 K 0.25000 0.65738 0.69523 1.00000
  K10 K 0.25000 0.15738 0.80477 1.00000
  K11 K 0.75000 0.12735 0.04198 1.00000
  K12 K 0.25000 0.51717 0.08118 1.00000
  S1 S 0.25000 0.26187 0.95618 1.00000
  S2 S 0.25000 0.76187 0.54382 1.00000
  S3 S 0.75000 0.23813 0.45618 1.00000
  S4 S 0.75000 0.73813 0.04382 1.00000
  I1 I 0.75000 0.84109 0.80280 1.00000
  I2 I 0.25000 0.15891 0.19720 1.00000
  I3 I 0.75000 0.34109 0.69720 1.00000
  I4 I 0.25000 0.65891 0.30280 1.00000
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